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All results from a given calculation for S3 (Sulfur trimer)

using model chemistry: B1B95/cc-pCVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/cc-pCVDZ
 hartrees
Energy at 0K-1194.711173
Energy at 298.15K-1194.711614
HF Energy-1194.711173
Nuclear repulsion energy181.175624
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B1B95/cc-pCVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 B2 699 699 114.84      
2 A1 610 610 1.83      
3 A1 263 263 1.63      

Unscaled Zero Point Vibrational Energy (zpe) 785.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 785.3 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B1B95/cc-pCVDZ
ABC
0.78908 0.09648 0.08597

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/cc-pCVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.667
S2 0.000 1.653 -0.334
S3 0.000 -1.653 -0.334

Atom - Atom Distances (Å)
  S1 S2 S3
S11.93251.9325
S21.93253.3060
S31.93253.3060

picture of Sulfur trimer state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 S1 S3 117.597
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pCVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.226      
2 S -0.113      
3 S -0.113      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.667 0.667
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -36.960 0.000 0.000
y 0.000 -38.973 0.000
z 0.000 0.000 -38.838
Traceless
 xyz
x 1.946 0.000 0.000
y 0.000 -1.074 0.000
z 0.000 0.000 -0.871
Polar
3z2-r2-1.743
x2-y22.013
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.256 0.000 0.000
y 0.000 13.960 0.000
z 0.000 0.000 4.843


<r2> (average value of r2) Å2
<r2> 122.023
(<r2>)1/2 11.046